4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde

C12H18ClN3O2 — CID 107200569

IUPAC4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N(C)CCCCCO)n1
InChIInChI=1S/C12H18ClN3O2/c1-9-14-11(13)10(8-18)12(15-9)16(2)6-4-3-5-7-17/h8,17H,3-7H2,1-2H3
InChIKeyWPQBJUZWZNPRRJ-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.85
Rot. Bonds7

About 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 107200569) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID107200569
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N(C)CCCCCO)n1
InChIInChI=1S/C12H18ClN3O2/c1-9-14-11(13)10(8-18)12(15-9)16(2)6-4-3-5-7-17/h8,17H,3-7H2,1-2H3
InChIKeyWPQBJUZWZNPRRJ-UHFFFAOYSA-N
XLogP1.85
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde (CID 107200569) is 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(N(C)CCCCCO)n1.
What is the InChIKey of 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is WPQBJUZWZNPRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-9-14-11(13)10(8-18)12(15-9)16(2)6-4-3-5-7-17/h8,17H,3-7H2,1-2H3.
What are the key properties of 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 271.75 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[5-hydroxypentyl(methyl)amino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 107200569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).